cyclopropylmethyl 3-chloro-4-nitrobenzoate

C11H10ClNO4 — CID 82786874

IUPACcyclopropylmethyl 3-chloro-4-nitrobenzoate
SMILESO=C(OCC1CC1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H10ClNO4/c12-9-5-8(3-4-10(9)13(15)16)11(14)17-6-7-1-2-7/h3-5,7H,1-2,6H2
InChIKeyJTBLDHKZGQFITD-UHFFFAOYSA-N
MW255.66 g/mol
LogP2.82
Rot. Bonds4

About cyclopropylmethyl 3-chloro-4-nitrobenzoate

cyclopropylmethyl 3-chloro-4-nitrobenzoate (PubChem CID 82786874) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is cyclopropylmethyl 3-chloro-4-nitrobenzoate.

Molecular Properties

Compound Namecyclopropylmethyl 3-chloro-4-nitrobenzoate
PubChem CID82786874
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Namecyclopropylmethyl 3-chloro-4-nitrobenzoate
SMILESO=C(OCC1CC1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H10ClNO4/c12-9-5-8(3-4-10(9)13(15)16)11(14)17-6-7-1-2-7/h3-5,7H,1-2,6H2
InChIKeyJTBLDHKZGQFITD-UHFFFAOYSA-N
XLogP2.82
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cycloheptyl 3-chloro-4-nitrobenzoate
CID 82787488
cyclopropylmethyl 4-chloro-3-chlorosulfonyl-5-nitrobenzoate
CID 65396942
(3-methylcyclohexyl) 3-chloro-4-nitrobenzoate
CID 82787283
[(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate
CID 2129487
4-methylpentan-2-yl 3-chloro-4-nitrobenzoate
CID 82787588
3-methylbutan-2-yl 3-chloro-4-nitrobenzoate
CID 82786575
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide
CID 82775963
bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate
CID 54489538
[4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate
CID 59172646
cyclohexylmethyl 4-(3-chloro-4-nitrophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68627799
cyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate
CID 65381431
cyclohexylmethyl 4-amino-3,5-dichlorobenzoate
CID 82831029

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 3-chloro-4-nitrobenzoate?
The IUPAC name of cyclopropylmethyl 3-chloro-4-nitrobenzoate (CID 82786874) is cyclopropylmethyl 3-chloro-4-nitrobenzoate.
What is the SMILES notation for cyclopropylmethyl 3-chloro-4-nitrobenzoate?
The canonical SMILES for cyclopropylmethyl 3-chloro-4-nitrobenzoate is O=C(OCC1CC1)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of cyclopropylmethyl 3-chloro-4-nitrobenzoate?
The InChIKey is JTBLDHKZGQFITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4/c12-9-5-8(3-4-10(9)13(15)16)11(14)17-6-7-1-2-7/h3-5,7H,1-2,6H2.
What are the key properties of cyclopropylmethyl 3-chloro-4-nitrobenzoate?
cyclopropylmethyl 3-chloro-4-nitrobenzoate has a molecular weight of 255.66 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 3-chloro-4-nitrobenzoate is sourced from PubChem (CID 82786874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).